2-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}acetamide

• ChemBase编号: 357884
• 分子式: C32H34N2O6
• 平均质量: 542.62216
• 单一同位素质量: 542.24168682
• SMILES: n1c(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)Cc1cc(OC)ccc1OC)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C32H34N2O6/c1-21-8-5-6-9-26(21)32-24(14-22-16-29-30(40-20-39-29)18-27(22)33-32)19-34(12-7-13-36-2)31(35)17-23-15-25(37-3)10-11-28(23)38-4/h5-6,8-11,14-16,18H,7,12-13,17,19-20H2,1-4H3
• InChIKey: FJEYEWWXJFHVLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.994299
• LogD (pH = 7.4): 5.0008197
• Log P: 5.0009036
• 摩尔折射率: 151.9227 cm^3
• 极化性: 61.540665 Å^3
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.17
• LOG S: -5.07
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 8